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PUBCHEM-ZINC05830410

 MMsINC code: MMs03405235
Type: Ionized
Formula: C6H9F2O5-
SMILES:   FC1(F)C([O-])C(O)C(OC1O)CO
InChI:   InChI=1/C6H9F2O5/c7-6(8)4(11)3(10)2(1-9)13-5(6)12/h2-5,9-10,12H,1H2/q-1/t2-,3+,4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.129 g/mol  logS: 0.27255  SlogP: -1.0889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263132  Sterimol/B1: 2.99534  Sterimol/B2: 3.4456  Sterimol/B3: 4.128
  Sterimol/B4: 4.56112  Sterimol/L: 9.53574 
 
 Surface and Volume Properties
  Accessible surface: 324.943  Positive charged surface: 172.466  Negative charged surface: 152.477  Volume: 145.375
  Hydrophobic surface: 117.007  Hydrophilic surface: 207.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03405234
PUBCHEM-ZINC05830410